4-bromo-1-(2-isocyanopropan-2-yl)-2-(trifluoromethyl)benzene

C11H9BrF3N — CID 58764102

IUPAC4-bromo-1-(2-isocyanopropan-2-yl)-2-(trifluoromethyl)benzene
SMILES[C-]#[N+]C(C)(C)c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C11H9BrF3N/c1-10(2,16-3)8-5-4-7(12)6-9(8)11(13,14)15/h4-6H,1-2H3
InChIKeyHPYLJWAPVIARLP-UHFFFAOYSA-N
MW292.10 g/mol
LogP4.62
Rot. Bonds1

About 4-bromo-1-(2-isocyanopropan-2-yl)-2-(trifluoromethyl)benzene

4-bromo-1-(2-isocyanopropan-2-yl)-2-(trifluoromethyl)benzene (PubChem CID 58764102) has the molecular formula C11H9BrF3N and a molecular weight of 292.10 g/mol. Its IUPAC name is 4-bromo-1-(2-isocyanopropan-2-yl)-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name4-bromo-1-(2-isocyanopropan-2-yl)-2-(trifluoromethyl)benzene
PubChem CID58764102
Molecular FormulaC11H9BrF3N
Molecular Weight292.10 g/mol
Exact Mass290.99
IUPAC Name4-bromo-1-(2-isocyanopropan-2-yl)-2-(trifluoromethyl)benzene
SMILES[C-]#[N+]C(C)(C)c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C11H9BrF3N/c1-10(2,16-3)8-5-4-7(12)6-9(8)11(13,14)15/h4-6H,1-2H3
InChIKeyHPYLJWAPVIARLP-UHFFFAOYSA-N
XLogP4.62
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.10
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

4-bromo-1-isocyano-2-(trifluoromethyl)benzene
CID 66524052
1-bromo-3-(2-isocyanopropan-2-yl)benzene
CID 58883473
1-[4-bromo-N-methyl-2-(trifluoromethyl)anilino]-2-methylpropan-2-ol
CID 79390821
4-bromo-2-fluoro-1-(3-isocyanopentan-3-yl)benzene
CID 58762439
4-bromo-N-propyl-2-(trifluoromethyl)aniline
CID 60792864
5-bromo-N-propyl-2-(trifluoromethyl)aniline
CID 107285802
4-bromo-2-(trifluoromethyl)-1-(trifluoromethylsulfanyl)benzene
CID 75406354
2-[5-bromo-N-methyl-2-(trifluoromethyl)anilino]-2-methylpropanoic acid
CID 107285503
1-[4-bromo-2-(trifluoromethyl)anilino]-2-methylpropan-2-ol
CID 60886097
4-bromo-N-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)aniline
CID 59557088
2-[5-bromo-2-(trifluoromethyl)phenyl]-1,1-dimethylhydrazine
CID 107286484
5-bromo-2-(trifluoromethyl)benzonitrile
CID 50998133

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(2-isocyanopropan-2-yl)-2-(trifluoromethyl)benzene?
The IUPAC name of 4-bromo-1-(2-isocyanopropan-2-yl)-2-(trifluoromethyl)benzene (CID 58764102) is 4-bromo-1-(2-isocyanopropan-2-yl)-2-(trifluoromethyl)benzene.
What is the SMILES notation for 4-bromo-1-(2-isocyanopropan-2-yl)-2-(trifluoromethyl)benzene?
The canonical SMILES for 4-bromo-1-(2-isocyanopropan-2-yl)-2-(trifluoromethyl)benzene is [C-]#[N+]C(C)(C)c1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of 4-bromo-1-(2-isocyanopropan-2-yl)-2-(trifluoromethyl)benzene?
The InChIKey is HPYLJWAPVIARLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF3N/c1-10(2,16-3)8-5-4-7(12)6-9(8)11(13,14)15/h4-6H,1-2H3.
What are the key properties of 4-bromo-1-(2-isocyanopropan-2-yl)-2-(trifluoromethyl)benzene?
4-bromo-1-(2-isocyanopropan-2-yl)-2-(trifluoromethyl)benzene has a molecular weight of 292.10 g/mol, XLogP of 4.62, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(2-isocyanopropan-2-yl)-2-(trifluoromethyl)benzene is sourced from PubChem (CID 58764102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).